REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1i4k_1_N DATA FIRST_RESID 3 DATA SEQUENCE PRPLDVLNRS LKSPVIVRLK GGREFRGTLD GYDIHMNLVL LDAEEIQNGE DATA SEQUENCE VVRKVGSVVI RGDTVVFVSP A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.000 3 P C 0.000 177.296 177.300 -0.006 0.000 0.000 3 P CA 0.000 63.096 63.100 -0.006 0.000 0.000 3 P CB 0.000 31.696 31.700 -0.007 0.000 0.000 4 R N 3.563 124.058 120.500 -0.009 0.000 3.090 4 R HA 0.322 4.662 4.340 -0.000 0.000 0.279 4 R C -2.363 173.926 176.300 -0.019 0.000 1.462 4 R CA -1.086 55.009 56.100 -0.008 0.000 1.044 4 R CB 0.773 31.073 30.300 -0.001 0.000 1.365 4 R HN 0.119 nan 8.270 nan 0.000 0.399 5 P HA -0.350 nan 4.420 nan 0.000 0.232 5 P C 1.032 178.282 177.300 -0.083 0.000 1.135 5 P CA 1.479 64.552 63.100 -0.045 0.000 0.969 5 P CB 0.129 31.809 31.700 -0.033 0.000 0.777 6 L N -1.188 119.989 121.223 -0.076 0.000 2.201 6 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 6 L C 1.852 178.659 176.870 -0.104 0.000 1.105 6 L CA 1.870 56.630 54.840 -0.134 0.000 0.775 6 L CB -1.734 40.324 42.059 -0.002 0.000 0.913 6 L HN 0.115 nan 8.230 nan 0.000 0.440 7 D N -0.244 120.139 120.400 -0.030 0.000 2.149 7 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 7 D C 2.371 178.659 176.300 -0.021 0.000 0.972 7 D CA 0.768 54.770 54.000 0.004 0.000 0.835 7 D CB 0.343 41.151 40.800 0.012 0.000 0.966 7 D HN 0.147 nan 8.370 nan 0.000 0.476 8 V N 1.417 121.304 119.914 -0.046 0.000 2.343 8 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 8 V C 2.513 178.565 176.094 -0.070 0.000 1.051 8 V CA 0.975 63.248 62.300 -0.045 0.000 1.036 8 V CB -0.394 31.401 31.823 -0.046 0.000 0.654 8 V HN 0.121 nan 8.190 nan 0.000 0.451 9 L N 0.918 122.051 121.223 -0.149 0.000 2.046 9 L HA -0.178 4.161 4.340 -0.000 0.000 0.208 9 L C 2.354 179.121 176.870 -0.172 0.000 1.077 9 L CA 1.973 56.661 54.840 -0.254 0.000 0.747 9 L CB -1.163 40.566 42.059 -0.551 0.000 0.896 9 L HN 0.396 nan 8.230 nan 0.000 0.432 10 N N 0.532 119.187 118.700 -0.076 0.000 2.036 10 N HA -0.260 4.480 4.740 -0.000 0.000 0.195 10 N C 1.826 177.396 175.510 0.100 0.000 1.037 10 N CA 1.672 54.827 53.050 0.173 0.000 0.855 10 N CB -0.110 38.489 38.487 0.188 0.000 1.033 10 N HN 0.325 nan 8.380 nan 0.000 0.423 11 R N -0.172 120.354 120.500 0.043 0.000 2.397 11 R HA 0.061 4.401 4.340 -0.000 0.000 0.213 11 R C 1.218 177.536 176.300 0.029 0.000 1.102 11 R CA 0.587 56.706 56.100 0.032 0.000 1.040 11 R CB 0.053 30.362 30.300 0.015 0.000 0.844 11 R HN 0.156 nan 8.270 nan 0.000 0.478 12 S N -0.351 115.368 115.700 0.032 0.000 2.559 12 S HA 0.210 4.680 4.470 -0.000 0.000 0.226 12 S C 0.383 175.015 174.600 0.054 0.000 1.000 12 S CA -0.465 57.754 58.200 0.031 0.000 0.948 12 S CB 0.431 63.639 63.200 0.013 0.000 0.870 12 S HN 0.138 nan 8.310 nan 0.000 0.497 13 L N 2.196 123.468 121.223 0.081 0.000 2.499 13 L HA 0.058 4.398 4.340 -0.000 0.000 0.281 13 L C 0.589 177.493 176.870 0.057 0.000 1.234 13 L CA 0.297 55.192 54.840 0.092 0.000 0.839 13 L CB 0.114 42.235 42.059 0.104 0.000 1.104 13 L HN 0.265 nan 8.230 nan 0.000 0.500 14 K N 0.236 120.667 120.400 0.050 0.000 3.016 14 K HA -0.186 4.133 4.320 -0.000 0.000 0.262 14 K C -0.478 176.143 176.600 0.034 0.000 1.043 14 K CA 0.421 56.730 56.287 0.036 0.000 0.761 14 K CB -1.329 31.189 32.500 0.028 0.000 1.230 14 K HN 0.597 nan 8.250 nan 0.000 0.485 15 S N -0.664 115.060 115.700 0.039 0.000 2.638 15 S HA 0.519 4.989 4.470 -0.000 0.000 0.274 15 S C -2.752 171.871 174.600 0.039 0.000 1.157 15 S CA -1.233 56.988 58.200 0.035 0.000 0.826 15 S CB 2.472 65.691 63.200 0.032 0.000 1.139 15 S HN -0.019 nan 8.310 nan 0.000 0.474 16 P HA 0.433 nan 4.420 nan 0.000 0.279 16 P C -1.001 176.326 177.300 0.046 0.000 1.239 16 P CA -0.315 62.810 63.100 0.042 0.000 0.789 16 P CB 0.846 32.568 31.700 0.037 0.000 0.933 17 V N 0.833 120.780 119.914 0.055 0.000 3.114 17 V HA 0.587 4.707 4.120 -0.000 0.000 0.308 17 V C -0.494 175.645 176.094 0.074 0.000 1.168 17 V CA -1.178 61.159 62.300 0.062 0.000 1.015 17 V CB 2.203 34.059 31.823 0.056 0.000 1.050 17 V HN 0.318 nan 8.190 nan 0.000 0.433 18 I N 1.979 122.604 120.570 0.092 0.000 2.354 18 I HA 0.553 4.723 4.170 -0.000 0.000 0.292 18 I C -0.860 175.289 176.117 0.054 0.000 0.989 18 I CA -0.885 60.468 61.300 0.088 0.000 1.188 18 I CB 1.982 40.060 38.000 0.130 0.000 1.342 18 I HN 0.452 nan 8.210 nan 0.000 0.457 19 V N 7.074 126.993 119.914 0.007 0.000 2.326 19 V HA 0.372 4.492 4.120 -0.000 0.000 0.281 19 V C 0.089 176.079 176.094 -0.174 0.000 1.015 19 V CA -0.678 61.582 62.300 -0.067 0.000 0.823 19 V CB 1.394 33.226 31.823 0.015 0.000 1.009 19 V HN 0.664 nan 8.190 nan 0.000 0.436 20 R N 4.902 125.100 120.500 -0.503 0.000 2.297 20 R HA 0.714 5.054 4.340 -0.000 0.000 0.308 20 R C -0.941 175.180 176.300 -0.298 0.000 1.029 20 R CA -0.384 55.405 56.100 -0.518 0.000 0.929 20 R CB 0.777 30.436 30.300 -1.067 0.000 1.046 20 R HN 0.688 nan 8.270 nan 0.000 0.461 21 L N 2.854 123.997 121.223 -0.134 0.000 2.331 21 L HA 0.516 4.856 4.340 -0.000 0.000 0.268 21 L C 0.096 176.938 176.870 -0.046 0.000 1.015 21 L CA -1.279 53.524 54.840 -0.061 0.000 0.807 21 L CB 1.327 43.392 42.059 0.010 0.000 1.293 21 L HN 0.513 nan 8.230 nan 0.000 0.451 22 K N 0.314 120.701 120.400 -0.021 0.000 2.355 22 K HA 0.302 4.621 4.320 -0.000 0.000 0.270 22 K C 0.855 177.453 176.600 -0.003 0.000 1.003 22 K CA 0.644 56.927 56.287 -0.007 0.000 0.957 22 K CB 0.304 32.804 32.500 0.001 0.000 0.939 22 K HN 0.901 nan 8.250 nan 0.000 0.482 23 G N 0.526 109.326 108.800 0.000 0.000 2.176 23 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.253 23 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.253 23 G C 0.809 175.708 174.900 -0.002 0.000 0.979 23 G CA 0.381 45.482 45.100 0.002 0.000 0.641 23 G HN 1.175 nan 8.290 nan 0.000 0.530 24 G N -0.645 108.150 108.800 -0.009 0.000 2.399 24 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.216 24 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.216 24 G C 0.646 175.530 174.900 -0.027 0.000 1.096 24 G CA 0.660 45.751 45.100 -0.014 0.000 0.650 24 G HN 1.104 nan 8.290 nan 0.000 0.512 25 R N 1.854 122.343 120.500 -0.018 0.000 2.655 25 R HA 0.261 4.601 4.340 -0.000 0.000 0.266 25 R C 0.355 176.641 176.300 -0.023 0.000 0.981 25 R CA 1.163 57.252 56.100 -0.019 0.000 1.098 25 R CB 0.041 30.355 30.300 0.023 0.000 0.928 25 R HN 0.768 nan 8.270 nan 0.000 0.425 26 E N 1.009 121.179 120.200 -0.049 0.000 2.372 26 E HA 0.378 4.728 4.350 -0.000 0.000 0.279 26 E C -1.516 175.036 176.600 -0.081 0.000 0.946 26 E CA -0.537 55.842 56.400 -0.034 0.000 0.769 26 E CB 1.228 30.886 29.700 -0.069 0.000 1.230 26 E HN 0.252 nan 8.360 nan 0.000 0.442 27 F N 1.599 121.510 119.950 -0.066 0.000 2.508 27 F HA 0.541 5.069 4.527 0.000 0.000 0.325 27 F C -0.001 175.781 175.800 -0.029 0.000 1.090 27 F CA -0.565 57.411 58.000 -0.040 0.000 0.945 27 F CB 1.963 40.943 39.000 -0.034 0.000 1.156 27 F HN 0.269 nan 8.300 nan 0.000 0.463 28 R N 2.062 122.623 120.500 0.102 0.000 2.468 28 R HA 0.678 5.018 4.340 -0.000 0.000 0.302 28 R C -0.344 176.012 176.300 0.094 0.000 1.041 28 R CA -0.607 55.537 56.100 0.073 0.000 0.899 28 R CB 1.523 31.831 30.300 0.015 0.000 1.167 28 R HN 0.887 nan 8.270 nan 0.000 0.483 29 G N 0.409 109.272 108.800 0.106 0.000 2.634 29 G HA2 0.263 4.223 3.960 -0.000 0.000 0.309 29 G HA3 0.263 4.223 3.960 -0.000 0.000 0.309 29 G C -1.167 173.776 174.900 0.071 0.000 1.299 29 G CA -0.431 44.724 45.100 0.093 0.000 0.798 29 G HN 0.238 nan 8.290 nan 0.000 0.490 30 T N 0.874 115.464 114.554 0.060 0.000 2.837 30 T HA 0.464 4.814 4.350 -0.000 0.000 0.285 30 T C -0.185 174.546 174.700 0.051 0.000 0.984 30 T CA -0.218 61.912 62.100 0.050 0.000 1.049 30 T CB 1.550 70.443 68.868 0.041 0.000 0.947 30 T HN 0.515 nan 8.240 nan 0.000 0.472 31 L N 2.885 124.140 121.223 0.054 0.000 2.360 31 L HA 0.348 4.688 4.340 -0.000 0.000 0.276 31 L C 0.594 177.503 176.870 0.065 0.000 1.121 31 L CA 0.409 55.287 54.840 0.064 0.000 0.845 31 L CB 0.749 42.853 42.059 0.075 0.000 1.143 31 L HN 0.691 nan 8.230 nan 0.000 0.452 32 D N 2.197 122.633 120.400 0.060 0.000 2.489 32 D HA 0.341 4.981 4.640 -0.000 0.000 0.231 32 D C 0.149 176.467 176.300 0.031 0.000 1.114 32 D CA 0.701 54.725 54.000 0.040 0.000 0.842 32 D CB 0.815 41.628 40.800 0.022 0.000 1.133 32 D HN 0.684 nan 8.370 nan 0.000 0.506 33 G N -0.960 107.876 108.800 0.059 0.000 2.506 33 G HA2 0.511 4.471 3.960 -0.000 0.000 0.292 33 G HA3 0.511 4.471 3.960 -0.000 0.000 0.292 33 G C -1.916 173.061 174.900 0.129 0.000 1.425 33 G CA -0.407 44.698 45.100 0.007 0.000 0.788 33 G HN 0.188 nan 8.290 nan 0.000 0.490 34 Y N -1.246 119.043 120.300 -0.017 0.000 2.765 34 Y HA 0.678 5.228 4.550 0.000 0.000 0.350 34 Y C -1.686 174.198 175.900 -0.026 0.000 1.196 34 Y CA -1.084 57.005 58.100 -0.019 0.000 1.119 34 Y CB 0.789 39.241 38.460 -0.014 0.000 1.368 34 Y HN 0.942 nan 8.280 nan 0.000 0.463 35 D N 0.919 121.444 120.400 0.208 0.000 2.610 35 D HA 0.355 4.995 4.640 -0.000 0.000 0.271 35 D C 1.057 177.400 176.300 0.072 0.000 1.174 35 D CA -0.434 53.603 54.000 0.061 0.000 0.949 35 D CB 0.871 41.655 40.800 -0.028 0.000 1.430 35 D HN 0.989 nan 8.370 nan 0.000 0.467 36 I N -1.985 118.527 120.570 -0.097 0.000 2.229 36 I HA -0.320 3.850 4.170 -0.000 0.000 0.250 36 I C 0.904 176.933 176.117 -0.147 0.000 1.096 36 I CA 1.387 62.593 61.300 -0.157 0.000 1.358 36 I CB -0.670 37.160 38.000 -0.284 0.000 1.047 36 I HN 0.313 nan 8.210 nan 0.000 0.422 37 H N 0.920 120.020 119.070 0.050 0.000 2.556 37 H HA 0.149 4.705 4.556 -0.000 0.000 0.268 37 H C 1.501 176.849 175.328 0.032 0.000 0.996 37 H CA 0.838 56.905 56.048 0.032 0.000 1.157 37 H CB -0.010 29.764 29.762 0.020 0.000 1.355 37 H HN 0.533 nan 8.280 nan 0.000 0.597 38 M N 0.430 120.102 119.600 0.120 0.000 2.879 38 M HA -0.207 4.273 4.480 -0.000 0.000 0.210 38 M C -1.156 175.195 176.300 0.086 0.000 0.550 38 M CA 0.048 55.399 55.300 0.086 0.000 0.732 38 M CB -0.810 31.817 32.600 0.045 0.000 2.662 38 M HN 0.110 nan 8.290 nan 0.000 0.516 39 N N 1.474 120.241 118.700 0.111 0.000 2.453 39 N HA 0.564 5.304 4.740 -0.000 0.000 0.253 39 N C -0.431 175.119 175.510 0.066 0.000 1.252 39 N CA 0.358 53.449 53.050 0.068 0.000 0.917 39 N CB 0.660 39.191 38.487 0.074 0.000 1.117 39 N HN 0.455 nan 8.380 nan 0.000 0.442 40 L N 0.320 121.551 121.223 0.013 0.000 2.301 40 L HA 0.635 4.975 4.340 -0.000 0.000 0.264 40 L C -0.543 176.314 176.870 -0.022 0.000 1.016 40 L CA -1.116 53.733 54.840 0.016 0.000 0.821 40 L CB 1.976 44.022 42.059 -0.022 0.000 1.346 40 L HN 0.061 nan 8.230 nan 0.000 0.429 41 V N 2.669 122.584 119.914 0.000 0.000 2.482 41 V HA 0.487 4.607 4.120 -0.000 0.000 0.295 41 V C -0.338 175.752 176.094 -0.007 0.000 1.026 41 V CA -0.361 61.929 62.300 -0.017 0.000 0.856 41 V CB 1.846 33.667 31.823 -0.004 0.000 1.001 41 V HN 0.472 nan 8.190 nan 0.000 0.424 42 L N 5.313 126.520 121.223 -0.026 0.000 2.333 42 L HA 0.694 5.034 4.340 -0.000 0.000 0.269 42 L C -0.860 176.028 176.870 0.030 0.000 1.010 42 L CA -0.717 54.129 54.840 0.010 0.000 0.818 42 L CB 2.363 44.432 42.059 0.017 0.000 1.306 42 L HN 0.423 nan 8.230 nan 0.000 0.430 43 L N 0.942 122.192 121.223 0.044 0.000 2.362 43 L HA 0.399 4.739 4.340 -0.000 0.000 0.271 43 L C -0.656 176.247 176.870 0.055 0.000 1.002 43 L CA -0.708 54.158 54.840 0.043 0.000 0.818 43 L CB 1.771 43.849 42.059 0.032 0.000 1.298 43 L HN 0.588 nan 8.230 nan 0.000 0.420 44 D N 1.547 121.979 120.400 0.052 0.000 2.740 44 D HA -0.140 4.500 4.640 -0.000 0.000 0.231 44 D C -0.320 176.019 176.300 0.063 0.000 1.194 44 D CA 1.158 55.188 54.000 0.049 0.000 0.673 44 D CB -0.374 40.447 40.800 0.035 0.000 0.995 44 D HN 0.644 nan 8.370 nan 0.000 0.411 45 A N 0.864 123.743 122.820 0.098 0.000 2.337 45 A HA 0.698 5.018 4.320 -0.000 0.000 0.331 45 A C 0.102 177.730 177.584 0.073 0.000 1.137 45 A CA -0.710 51.406 52.037 0.132 0.000 0.807 45 A CB 1.408 20.572 19.000 0.273 0.000 1.250 45 A HN 0.153 nan 8.150 nan 0.000 0.468 46 E N 0.734 120.926 120.200 -0.014 0.000 2.199 46 E HA 0.341 4.690 4.350 -0.000 0.000 0.269 46 E C -0.981 175.385 176.600 -0.390 0.000 0.899 46 E CA -0.575 55.741 56.400 -0.140 0.000 0.772 46 E CB 2.281 31.925 29.700 -0.093 0.000 1.155 46 E HN 0.706 nan 8.360 nan 0.000 0.408 47 E N 2.971 122.844 120.200 -0.545 0.000 2.227 47 E HA 0.295 4.645 4.350 -0.000 0.000 0.282 47 E C -1.098 175.269 176.600 -0.388 0.000 1.015 47 E CA -0.539 55.374 56.400 -0.811 0.000 0.823 47 E CB 0.650 29.914 29.700 -0.727 0.000 1.081 47 E HN 0.298 nan 8.360 nan 0.000 0.396 48 I N 3.535 123.917 120.570 -0.313 0.000 2.509 48 I HA 0.195 4.365 4.170 -0.000 0.000 0.293 48 I C -0.747 175.298 176.117 -0.120 0.000 1.020 48 I CA -0.560 60.639 61.300 -0.168 0.000 1.088 48 I CB 1.997 39.926 38.000 -0.118 0.000 1.267 48 I HN 0.417 nan 8.210 nan 0.000 0.430 49 Q N 4.428 124.177 119.800 -0.085 0.000 2.303 49 Q HA 0.453 4.793 4.340 -0.000 0.000 0.267 49 Q C -0.415 175.561 176.000 -0.039 0.000 1.011 49 Q CA -0.289 55.480 55.803 -0.057 0.000 0.740 49 Q CB 0.724 29.431 28.738 -0.051 0.000 1.250 49 Q HN 0.502 nan 8.270 nan 0.000 0.458 50 N N 3.261 121.944 118.700 -0.029 0.000 2.713 50 N HA -0.253 4.487 4.740 -0.000 0.000 0.251 50 N C 0.492 175.991 175.510 -0.019 0.000 1.117 50 N CA 1.881 54.920 53.050 -0.018 0.000 0.770 50 N CB -1.162 37.316 38.487 -0.015 0.000 1.137 50 N HN 1.062 nan 8.380 nan 0.000 0.566 51 G N -1.096 107.688 108.800 -0.026 0.000 2.201 51 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.212 51 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.212 51 G C -0.393 174.488 174.900 -0.031 0.000 0.994 51 G CA 0.152 45.237 45.100 -0.024 0.000 0.644 51 G HN 0.760 nan 8.290 nan 0.000 0.508 52 E N 0.784 120.961 120.200 -0.038 0.000 2.156 52 E HA 0.590 4.940 4.350 -0.000 0.000 0.279 52 E C -0.087 176.477 176.600 -0.059 0.000 0.965 52 E CA -1.036 55.340 56.400 -0.041 0.000 0.789 52 E CB 2.422 32.102 29.700 -0.034 0.000 1.098 52 E HN 0.121 nan 8.360 nan 0.000 0.397 53 V N 5.073 124.951 119.914 -0.060 0.000 2.400 53 V HA -0.091 4.029 4.120 -0.000 0.000 0.263 53 V C 1.329 177.375 176.094 -0.079 0.000 1.026 53 V CA 0.117 62.368 62.300 -0.080 0.000 1.077 53 V CB 0.205 31.989 31.823 -0.065 0.000 1.054 53 V HN 0.720 nan 8.190 nan 0.000 0.477 54 V N 4.729 124.581 119.914 -0.103 0.000 2.270 54 V HA -0.058 4.062 4.120 -0.000 0.000 0.245 54 V C 1.172 177.220 176.094 -0.077 0.000 1.043 54 V CA 1.742 63.990 62.300 -0.086 0.000 1.014 54 V CB -0.312 31.452 31.823 -0.099 0.000 0.645 54 V HN 0.884 nan 8.190 nan 0.000 0.447 55 R N 0.101 120.538 120.500 -0.104 0.000 2.698 55 R HA 0.394 4.734 4.340 -0.000 0.000 0.275 55 R C -1.215 175.042 176.300 -0.072 0.000 1.001 55 R CA -0.765 55.294 56.100 -0.070 0.000 0.896 55 R CB 1.617 31.888 30.300 -0.048 0.000 1.218 55 R HN -0.045 nan 8.270 nan 0.000 0.462 56 K N 3.541 123.923 120.400 -0.031 0.000 2.307 56 K HA 0.343 4.663 4.320 -0.000 0.000 0.263 56 K C -1.154 175.457 176.600 0.018 0.000 0.973 56 K CA -0.474 55.806 56.287 -0.013 0.000 0.846 56 K CB 1.506 34.000 32.500 -0.010 0.000 1.100 56 K HN 0.494 nan 8.250 nan 0.000 0.438 57 V N 0.142 120.084 119.914 0.047 0.000 2.876 57 V HA 0.670 4.790 4.120 -0.000 0.000 0.312 57 V C 0.778 176.912 176.094 0.067 0.000 1.085 57 V CA -0.658 61.683 62.300 0.068 0.000 0.945 57 V CB 1.726 33.619 31.823 0.117 0.000 1.017 57 V HN 0.662 nan 8.190 nan 0.000 0.428 58 G N 1.198 110.028 108.800 0.050 0.000 2.683 58 G HA2 0.338 4.298 3.960 -0.000 0.000 0.213 58 G HA3 0.338 4.298 3.960 -0.000 0.000 0.213 58 G C 0.514 175.440 174.900 0.044 0.000 1.142 58 G CA 0.819 45.944 45.100 0.041 0.000 0.793 58 G HN 1.159 nan 8.290 nan 0.000 0.534 59 S N -1.143 114.586 115.700 0.049 0.000 2.535 59 S HA 0.555 5.024 4.470 -0.000 0.000 0.272 59 S C -1.424 173.195 174.600 0.032 0.000 1.149 59 S CA -0.214 58.007 58.200 0.035 0.000 0.888 59 S CB 1.621 64.832 63.200 0.019 0.000 1.110 59 S HN 0.909 nan 8.310 nan 0.000 0.463 60 V N 1.010 120.920 119.914 -0.006 0.000 2.969 60 V HA 0.830 4.950 4.120 -0.000 0.000 0.304 60 V C -1.311 174.712 176.094 -0.118 0.000 1.192 60 V CA -0.757 61.501 62.300 -0.071 0.000 0.962 60 V CB 1.367 33.089 31.823 -0.168 0.000 1.045 60 V HN 0.625 nan 8.190 nan 0.000 0.428 61 V N 5.396 125.242 119.914 -0.114 0.000 2.384 61 V HA 0.561 4.681 4.120 -0.000 0.000 0.287 61 V C -0.075 175.927 176.094 -0.155 0.000 1.020 61 V CA -0.305 61.934 62.300 -0.102 0.000 0.850 61 V CB 1.442 33.231 31.823 -0.055 0.000 0.987 61 V HN 0.797 nan 8.190 nan 0.000 0.436 62 I N 5.264 125.727 120.570 -0.178 0.000 2.377 62 I HA 0.491 4.661 4.170 -0.000 0.000 0.293 62 I C 0.431 176.489 176.117 -0.099 0.000 0.987 62 I CA -0.754 60.425 61.300 -0.202 0.000 1.185 62 I CB 1.389 39.212 38.000 -0.295 0.000 1.341 62 I HN 0.405 nan 8.210 nan 0.000 0.455 63 R N 3.656 124.112 120.500 -0.073 0.000 2.442 63 R HA 0.117 4.457 4.340 -0.000 0.000 0.291 63 R C 1.193 177.480 176.300 -0.022 0.000 1.069 63 R CA 0.121 56.201 56.100 -0.034 0.000 1.022 63 R CB 1.102 31.384 30.300 -0.031 0.000 0.976 63 R HN 0.944 nan 8.270 nan 0.000 0.443 64 G N 2.429 111.235 108.800 0.010 0.000 2.440 64 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 64 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 64 G C 1.052 175.959 174.900 0.011 0.000 1.154 64 G CA 0.621 45.736 45.100 0.024 0.000 0.767 64 G HN 0.745 nan 8.290 nan 0.000 0.552 65 D N 0.696 121.097 120.400 0.002 0.000 2.292 65 D HA -0.165 4.475 4.640 -0.000 0.000 0.205 65 D C 2.143 178.440 176.300 -0.006 0.000 0.994 65 D CA 1.810 55.807 54.000 -0.005 0.000 0.897 65 D CB -0.032 40.757 40.800 -0.019 0.000 0.907 65 D HN 0.474 nan 8.370 nan 0.000 0.467 66 T N -2.678 111.870 114.554 -0.011 0.000 3.054 66 T HA 0.230 4.580 4.350 -0.000 0.000 0.255 66 T C 0.721 175.410 174.700 -0.019 0.000 1.035 66 T CA -0.450 61.643 62.100 -0.012 0.000 0.941 66 T CB 0.497 69.357 68.868 -0.014 0.000 1.026 66 T HN -0.167 nan 8.240 nan 0.000 0.533 67 V N 2.536 122.438 119.914 -0.020 0.000 2.488 67 V HA 0.229 4.349 4.120 -0.000 0.000 0.277 67 V C 1.426 177.512 176.094 -0.013 0.000 1.046 67 V CA -0.319 61.962 62.300 -0.032 0.000 0.986 67 V CB 1.330 33.138 31.823 -0.025 0.000 0.989 67 V HN 0.193 nan 8.190 nan 0.000 0.475 68 V N 4.844 124.733 119.914 -0.043 0.000 2.436 68 V HA 0.204 4.324 4.120 -0.000 0.000 0.240 68 V C 0.299 176.481 176.094 0.146 0.000 1.040 68 V CA 1.339 63.655 62.300 0.026 0.000 1.052 68 V CB -0.104 31.715 31.823 -0.007 0.000 0.707 68 V HN 0.872 nan 8.190 nan 0.000 0.469 69 F N -2.374 117.581 119.950 0.008 0.000 2.741 69 F HA 0.792 5.319 4.527 -0.000 0.000 0.311 69 F C -1.564 174.236 175.800 0.001 0.000 1.149 69 F CA -1.568 56.432 58.000 -0.001 0.000 0.930 69 F CB 1.326 40.325 39.000 -0.001 0.000 1.312 69 F HN -0.305 nan 8.300 nan 0.000 0.450 70 V N 1.969 122.133 119.914 0.416 0.000 2.686 70 V HA 0.794 4.914 4.120 -0.000 0.000 0.306 70 V C -0.944 175.304 176.094 0.257 0.000 1.065 70 V CA -0.114 62.339 62.300 0.254 0.000 0.894 70 V CB 1.484 33.354 31.823 0.079 0.000 1.004 70 V HN 1.210 nan 8.190 nan 0.000 0.424 71 S N 5.165 121.008 115.700 0.239 0.000 2.533 71 S HA 0.761 5.231 4.470 -0.000 0.000 0.271 71 S C -3.154 171.506 174.600 0.100 0.000 1.143 71 S CA -1.275 57.002 58.200 0.130 0.000 0.891 71 S CB 2.950 66.206 63.200 0.094 0.000 1.105 71 S HN 0.511 nan 8.310 nan 0.000 0.468 72 P HA 0.364 nan 4.420 nan 0.000 0.273 72 P C 0.054 177.383 177.300 0.048 0.000 1.250 72 P CA -0.221 62.907 63.100 0.046 0.000 0.793 72 P CB 0.344 32.062 31.700 0.029 0.000 1.011 73 A N 0.000 122.845 122.820 0.041 0.000 0.000 73 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 73 A CA 0.000 52.059 52.037 0.037 0.000 0.000 73 A CB 0.000 19.020 19.000 0.034 0.000 0.000 73 A HN 0.000 nan 8.150 nan 0.000 0.000